GENERAL INFO

Title: Profenofos_CONF91_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395360
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H15BrClO3PS
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Br1 C18 1.883326
Cl2 C13 1.721004
S3 P4 2.070800
S3 C8 1.835050
P4 O7 1.476676
P4 O5 1.627143
P4 O6 1.581433
O5 C11 1.364384
O6 C12 1.444272
C8 H19 1.091692
C8 C9 1.517354
C8 H20 1.088434
C9 H21 1.092547
C9 H22 1.093893
C9 C10 1.518286
C10 H24 1.090306
C10 H23 1.090992
C10 H25 1.091596
C11 C14 1.384794
C11 C13 1.389950
C12 H27 1.092533
C12 C15 1.507637
C12 H26 1.089285
C13 C16 1.385165
C14 H28 1.081634
C14 C17 1.385109
C15 H30 1.089154
C15 H29 1.090909
C15 H31 1.090050
C16 H32 1.081703
C16 C18 1.386431
C17 H33 1.081265
C17 C18 1.386473

Solvation input

CPCM Dielectric -0.02054802Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Br 3.0600
Cl 2.3800
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -4428.06796198 Eh
Nuclear Repulsion 2251.28904313 Eh
Electronic Energy -6679.35700511 Eh
One Electron Energy -10614.67721401 Eh
Two Electron Energy 3935.32020890 Eh
Potential Energy -8847.48876591 Eh
Kinetic Energy 4419.42080394 Eh
Virial Ratio 2.00195663
Dispersion correction -0.017666748 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -82.48047 81.57897 -0.90150
y -10.40172 10.08704 -0.31468
z -3.53872 4.70152 1.16279
μ [Debye] 3.82439

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06796198 Eh
Final Single Point Energy -4428.08562873
CPCM Dielectric -0.02054802 Eh
Nuclear Repulsion 2251.28904313 Eh
Dispersion correction -0.017666748 Eh

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